methyl 2-acetamido-3-acetylsulfanyl-2-deuteriopropanoate

C8H13NO4S — CID 134688971

IUPACmethyl 2-acetamido-3-acetylsulfanyl-2-deuteriopropanoate
SMILES[2H]C(CSC(C)=O)(NC(C)=O)C(=O)OC
InChIInChI=1S/C8H13NO4S/c1-5(10)9-7(8(12)13-3)4-14-6(2)11/h7H,4H2,1-3H3,(H,9,10)/i7D
InChIKeyAIDHMQPGKCFCHV-WHRKIXHSSA-N
MW220.27 g/mol
LogP-0.06
Rot. Bonds4

About methyl 2-acetamido-3-acetylsulfanyl-2-deuteriopropanoate

methyl 2-acetamido-3-acetylsulfanyl-2-deuteriopropanoate (PubChem CID 134688971) has the molecular formula C8H13NO4S and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 2-acetamido-3-acetylsulfanyl-2-deuteriopropanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-acetylsulfanyl-2-deuteriopropanoate
PubChem CID134688971
Molecular FormulaC8H13NO4S
Molecular Weight220.27 g/mol
Exact Mass220.06
IUPAC Namemethyl 2-acetamido-3-acetylsulfanyl-2-deuteriopropanoate
SMILES[2H]C(CSC(C)=O)(NC(C)=O)C(=O)OC
InChIInChI=1S/C8H13NO4S/c1-5(10)9-7(8(12)13-3)4-14-6(2)11/h7H,4H2,1-3H3,(H,9,10)/i7D
InChIKeyAIDHMQPGKCFCHV-WHRKIXHSSA-N
XLogP-0.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N,S-Diacetylcysteine
CID 65690
N,S-Diacetyl-L-cysteine methyl ester
CID 88148
L-Cysteine, N-acetyl-, methyl ester
CID 6542158
methyl (2S)-2-acetamido-4-(methylsulfanyl)butanoate
CID 7010507
Methyl 6,6-dimethyl-5-oxo-3-thiomorpholinecarboxylate
CID 3756124
methyl (2S)-2-formamido-4-(methylsulfanyl)butanoate
CID 49858229
Methyl 2-acetamido-3-sulfanylpropanoate
CID 3613404
Methyl 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetate
CID 3128470
(2S)-2-acetamido-3-ethylsulfanylpropanoic acid
CID 70695244
N-Acetyl-S-(3-hydroxypropyl)-DL-cysteine
CID 3371179
Dimethyl diacetyl cystinate
CID 12997931
S-(3-oxopropyl)-N-acetylcysteine
CID 132277

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-acetylsulfanyl-2-deuteriopropanoate?
The IUPAC name of methyl 2-acetamido-3-acetylsulfanyl-2-deuteriopropanoate (CID 134688971) is methyl 2-acetamido-3-acetylsulfanyl-2-deuteriopropanoate.
What is the SMILES notation for methyl 2-acetamido-3-acetylsulfanyl-2-deuteriopropanoate?
The canonical SMILES for methyl 2-acetamido-3-acetylsulfanyl-2-deuteriopropanoate is [2H]C(CSC(C)=O)(NC(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetamido-3-acetylsulfanyl-2-deuteriopropanoate?
The InChIKey is AIDHMQPGKCFCHV-WHRKIXHSSA-N. The full InChI is InChI=1S/C8H13NO4S/c1-5(10)9-7(8(12)13-3)4-14-6(2)11/h7H,4H2,1-3H3,(H,9,10)/i7D.
What are the key properties of methyl 2-acetamido-3-acetylsulfanyl-2-deuteriopropanoate?
methyl 2-acetamido-3-acetylsulfanyl-2-deuteriopropanoate has a molecular weight of 220.27 g/mol, XLogP of -0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-acetylsulfanyl-2-deuteriopropanoate is sourced from PubChem (CID 134688971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).